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Ab Initio Molecular Dynamics Study of the Keto–Enol Tautomerism of Acetone in Solution

✍ Scribed by Clotilde S. Cucinotta ; Alice Ruini ; Alessandra Catellani ; András Stirling

Publisher
John Wiley and Sons
Year
2006
Tongue
English
Weight
290 KB
Volume
7
Category
Article
ISSN
1439-4235

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✍ Robert L. Bell; Deni L. Taveras; Thanh N. Truong; Jack Simons 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 341 KB 👁 2 views

Direct ab initio dynamics calculations based on a canonical variational transition-state theory with several multidimensional semiclassical tunneling approximations were carried out to obtain rate constants for the water-assisted tautomerization of formamide. The accuracy of the density functionals,